4,6-dihydroxy-2-methylpyrimidine-5-carbaldehyde

• ChemBase ID: 14611
• Molecular Formular: C6H6N2O3
• Molecular Mass: 154.12344
• Monoisotopic Mass: 154.03784206
• SMILES: c1(c(nc(nc1O)C)O)C=O
• Canonical SMILES: O=Cc1c(O)nc(nc1O)C
• InChI: InChI=1S/C6H6N2O3/c1-3-7-5(10)4(2-9)6(11)8-3/h2H,1H3,(H2,7,8,10,11)
• InChIKey: LRVSBYJDLSIFGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dihydroxy-2-methylpyrimidine-5-carbaldehyde
• IUPAC Traditional name: 4,6-dihydroxy-2-methylpyrimidine-5-carbaldehyde
• Synonyms: 4,6-Dihydroxy-2-methyl-pyrimidine-5-carbaldehyde

Database IDs

• CAS Number: 14160-85-1
• MDL Number: MFCD01791182
• PubChem SID: 160977918
• PubChem CID: 5438372

CALCULATED PROPERTIES

• Acid pKa: 11.715096
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.2563367
• LogD (pH = 7.4): 2.2563167
• Log P: 2.2563372
• Molar Refractivity: 38.5195 cm^3
• Polarizability: 13.562438 Å^3
• Polar Surface Area: 83.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false